ID: ALA2397625

Max Phase: Preclinical

Molecular Formula: C19H21N3O4

Molecular Weight: 355.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(N)c(C2=NN(C(=O)c3ccccc3)CC2)c(OC)c1OC

Standard InChI:  InChI=1S/C19H21N3O4/c1-24-15-11-13(20)16(18(26-3)17(15)25-2)14-9-10-22(21-14)19(23)12-7-5-4-6-8-12/h4-8,11H,9-10,20H2,1-3H3

Standard InChI Key:  LJBWORYHTOQHKW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 355.39

Molecular Weight (Monoisotopic): 355.1532

AlogP: 2.54

#Rotatable Bonds: 5

Polar Surface Area: 86.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.80

CX LogP: 1.67

CX LogD: 1.67

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.83

Np Likeness Score: -0.33

References

1. Carrión MD, Chayah M, Entrena A, López A, Gallo MA, Acuña-Castroviejo D, Camacho ME..  (2013)  Synthesis and biological evaluation of 4,5-dihydro-1H-pyrazole derivatives as potential nNOS/iNOS selective inhibitors. Part 2: Influence of diverse substituents in both the phenyl moiety and the acyl group.,  21  (14): [PMID:23735830] [10.1016/j.bmc.2013.05.016]

Source

Source(1):

• Scientific Literature